(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid

C9H13BrN2O2S — CID 69152959

IUPAC(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1sncc1Br)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-5(2)3-7(9(13)14)12-8-6(10)4-11-15-8/h4-5,7,12H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyVVSZOCMMOSZFCX-ZETCQYMHSA-N
MW293.19 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid

(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid (PubChem CID 69152959) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid
PubChem CID69152959
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1sncc1Br)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-5(2)3-7(9(13)14)12-8-6(10)4-11-15-8/h4-5,7,12H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyVVSZOCMMOSZFCX-ZETCQYMHSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoate
CID 22236198
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
2-[(5-bromo-4-methyl-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062511
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2R)-4-methyl-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 122049216
2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
CID 165495400
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
(2S)-4-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 122050071
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62962981
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid (CID 69152959) is (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1sncc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid?
The InChIKey is VVSZOCMMOSZFCX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-5(2)3-7(9(13)14)12-8-6(10)4-11-15-8/h4-5,7,12H,3H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid has a molecular weight of 293.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 69152959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).